3-tert-Butyl-5-ethyltoluene
TL;DR: 3-tert-Butyl-5-ethyltoluene (CAS 6630-01-9) is a chemical compound with molecular formula C13H20 and molecular weight 176.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-tert-butyl-3-ethyl-5-methylbenzene
Also Known As: 3-tert-Butyl-5-ethyltoluene, 1-tert-Butyl-3-ethyl-5-methylbenzene, 3-t-butyl-5-ethyltoluene, 5-(tert-Butyl)-3-ethyltoluene, Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-
| Molecular Formula | C13H20 |
|---|---|
| Molecular Weight | 176.16 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.1565 |
| Heavy Atoms | 13 |
| Complexity | 152.0 |
Chemical Identifiers
| CAS Number | 6630-01-9 |
|---|---|
| SMILES | CCC1=CC(=CC(=C1)C)C(C)(C)C |
| InChIKey | URDKTSKLGNWKDB-UHFFFAOYSA-N |
Product Overview
3-tert-Butyl-5-ethyltoluene (CAS 6630-01-9), with molecular formula C13H20 and molecular weight 176.16 g/mol. IUPAC: 1-tert-butyl-3-ethyl-5-methylbenzene.
Chemical Property Profile of 3-tert-Butyl-5-ethyltoluene
Property Insights of 3-tert-Butyl-5-ethyltoluene
The XLogP value of 4.8 indicates that 3-tert-Butyl-5-ethyltoluene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 3-tert-Butyl-5-ethyltoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-tert-Butyl-5-ethyltoluene has 0 hydrogen bond donor(s) and 0 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-tert-Butyl-5-ethyltoluene?
The CAS number of 3-tert-Butyl-5-ethyltoluene is 6630-01-9.
What is the molecular formula of 3-tert-Butyl-5-ethyltoluene?
The molecular formula of 3-tert-Butyl-5-ethyltoluene is C13H20.
What is the molecular weight of 3-tert-Butyl-5-ethyltoluene?
The molecular weight of 3-tert-Butyl-5-ethyltoluene is 176.16 g/mol.
Where can I buy 3-tert-Butyl-5-ethyltoluene?
You can request a quote for 3-tert-Butyl-5-ethyltoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-tert-Butyl-5-ethyltoluene?
Yes, KEHONG BIO provides custom synthesis services for 3-tert-Butyl-5-ethyltoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.